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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Experimental > One molecule all properties |
Other names |
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3(2H)-Thiophenone, dihydro-; 3-Oxo-2,3,4,5-tetrahydrothiophene; 3-Oxotetrahydrothiophene; 3-Thiacyclopentanone; 3-Thiophanone; 4,5-Dihydro-3(2H)-thiophenone; Dihydro-3-(2H)-thiophenone; Tetrahydrothiophen-3-one; Tetrahydrothiophene-3-one; dihydrothiophen-3(2H)-one; |
INChI | INChIKey | SMILES | IUPAC name |
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InChI=1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2 | DSXFPRKPFJRPIB-UHFFFAOYSA-N | O=C1CSCC1 | dihydrothiophen-3(2H)-one |
State | Conformation |
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1A | C1 |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-135.27 | 1.97 | kJ mol-1 | webbook | |
Hfg(0K) ![]() |
1.97 | kJ mol-1 | webbook | ||
Entropy (298.15K) ![]() |
J K-1 mol-1 | ||||
Integrated Heat Capacity (0 to 298.15K) ![]() |
kJ mol-1 |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference |
A | B | C | reference | comment |
---|---|---|---|---|
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
amu3Å6 | 0 | gm3 cm6 |
Point Group C1
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 |
Atom | x (Å) | y (Å) | z (Å) |
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Bond descriptions
Bond Type | Count |
---|---|
H-C | 6 |
C-C | 3 |
C=O | 1 |
C-S | 2 |